[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C23H22N2O3 — CID 16607963

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc3cccnc23)c1C
InChIInChI=1S/C23H22N2O3/c1-4-13-25-16(2)14-20(17(25)3)21(26)15-28-22(27)11-10-19-8-5-7-18-9-6-12-24-23(18)19/h4-12,14H,1,13,15H2,2-3H3/b11-10+
InChIKeyXAZBVXLNICPMLJ-ZHACJKMWSA-N
MW374.44 g/mol
LogP4.28
Rot. Bonds7

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16607963) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16607963
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc3cccnc23)c1C
InChIInChI=1S/C23H22N2O3/c1-4-13-25-16(2)14-20(17(25)3)21(26)15-28-22(27)11-10-19-8-5-7-18-9-6-12-24-23(18)19/h4-12,14H,1,13,15H2,2-3H3/b11-10+
InChIKeyXAZBVXLNICPMLJ-ZHACJKMWSA-N
XLogP4.28
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607964
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617842
(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16607648
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 3888130
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608133
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55521835
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608149
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617866
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596757
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617809
cyanomethyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607642
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40625537

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16607963) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc3cccnc23)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is XAZBVXLNICPMLJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-4-13-25-16(2)14-20(17(25)3)21(26)15-28-22(27)11-10-19-8-5-7-18-9-6-12-24-23(18)19/h4-12,14H,1,13,15H2,2-3H3/b11-10+.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 374.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16607963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).